ethyl 1-[6-[(3,5-dimethylphenyl)amino]-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylate

Systemtic Name: ethyl 1-[6-[(3,5-dimethylphenyl)amino]-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylate Openeye Name: ethyl 1-[6-(3,5-dimethylanilino)-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylate CAS Name: 1-[6-(3,5-dimethylanilino)-5-nitro-4-pyrimidinyl]-4-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate Traditional Name: 1-[6-(3,5-dimethylanilino)-5-nitro-pyrimidin-4-yl]isonipecotic acid ethyl ester Formula: C20H25N5O4 MolecularWeight: 399.4436

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCN(CC1)C2=C(C(=NC=N2)NC3=CC(=CC(=C3)C)C)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C1CCN(CC1)C2=C(C(=NC=N2)NC3=CC(=CC(=C3)C)C)[N+](=O)[O-]

InChI

InChI=1S/C20H25N5O4/c1-4-29-20(26)15-5-7-24(8-6-15)19-17(25(27)28)18(21-12-22-19)23-16-10-13(2)9-14(3)11-16/h9-12,15H,4-8H2,1-3H3,(H,21,22,23)